ANALYTICONDISCOVERY-ZINC05433891

MMsINC code: MMs00037767

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₄
• SMILES: O1C2C(OCC2NC(=O)COc2ccccc2)C(Nc2nc(ccn2)C(C)(C)C)C1
• InChI: InChI=1/C22H28N4O4/c1-22(2,3)17-9-10-23-21(26-17)25-16-12-30-19-15(11-29-20(16)19)24-18(27)13-28-14-7-5-4-6-8-14/h4-10,15-16,19-20H,11-13H2,1-3H3,(H,24,27)(H,23,25,26)/t15-,16-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=105.893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.49 g/mol
• logS: -4.20489
• SlogP: 1.916
• Reactive groups: 0

Topological Properties

• Globularity: 0.0232231
• Sterimol/B1: 2.2566
• Sterimol/B2: 3.75039
• Sterimol/B3: 5.06277
• Sterimol/B4: 5.83575
• Sterimol/L: 23.2951

Surface and Volume Properties

• Accessible surface: 741.221
• Positive charged surface: 532.083
• Negative charged surface: 209.137
• Volume: 398.25
• Hydrophobic surface: 568.87
• Hydrophilic surface: 172.351

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1